PRD_001160
概要
| 名称: | D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide |
| 別名: | FFRCK |
| 組成式: | C25 H33 Cl N6 O3 |
| 電荷: | 0 |
| 化学式量: | 501.021 |
| 分子種別: | peptide-like |
| ポリマー配列: | DPN, PHE, ARG, 0QE |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | single molecule |
| Families: | FAM_000241 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.0 | (2R)-2-azanyl-N-[(2S)-1-[[(3S)-6-carbamimidamido-1-chloro-2-oxo-hexan-3-yl]amino]-1-oxo-3-phenyl-propan-2-yl]-3-phenyl-propanamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | ClCC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl |
| SMILES | CACTVS | 3.370 | N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=N)C(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | [H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=N)N)C(=O)CCl)N |
| InChI | InChI | 1.03 | InChI=1S/C25H33ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20+,21+/m1/s1 |
| InChIKey | InChI | 1.03 | PJFSUJMJVYGASC-HKBOAZHASA-N |
